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Gentiside D

PubChem CID: 46899084

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Compound Synonyms Gentiside D, CHEMBL1254185, 16-methylheptadecyl 2,3-dihydroxybenzoate, 16-Methylheptadecyl 2,3-dihydroxybenzoic acid
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 396.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 16-methylheptadecyl 2,3-dihydroxybenzoate
Prediction Hob 0.0
Xlogp 11.6
Molecular Formula C25H42O4
Prediction Swissadme 0.0
Inchi Key BGBDYUJDNLVMOV-UHFFFAOYSA-N
Fcsp3 0.72
Logs -4.314
Rotatable Bond Count 18.0
Logd 4.296
Compound Name Gentiside D
Prediction Hob Swissadme 0.0
Exact Mass 406.308
Formal Charge 0.0
Monoisotopic Mass 406.308
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 406.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -8.615166848275862
Inchi InChI=1S/C25H42O4/c1-21(2)17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-29-25(28)22-18-16-19-23(26)24(22)27/h16,18-19,21,26-27H,3-15,17,20H2,1-2H3
Smiles CC(C)CCCCCCCCCCCCCCCOC(=O)C1=C(C(=CC=C1)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0